(1S,2S,4R,6S,11R,12S,14R,15R,21S)-14-hydroxy-17-(hydroxymethyl)-3',4',11,21-tetramethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione
PubChem CID: 10576702
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4R,6S,11R,12S,14R,15R,21S)-14-hydroxy-17-(hydroxymethyl)-3',4',11,21-tetramethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C28H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBNWCYKGUDBJMB-TWAXEHJUSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.607 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.397 |
| Compound Name | (1S,2S,4R,6S,11R,12S,14R,15R,21S)-14-hydroxy-17-(hydroxymethyl)-3',4',11,21-tetramethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.761453400000002 |
| Inchi | InChI=1S/C28H32O7/c1-13-14(2)28(35-23(13)32)22(31)16(12-29)18-8-7-17-15-10-21-26(34-21)9-5-6-20(30)25(26,4)19(15)11-27(28,33)24(17,18)3/h5-6,15,17,19,21,29,33H,7-12H2,1-4H3/t15-,17-,19-,21+,24-,25-,26+,27+,28-/m0/s1 |
| Smiles | CC1=C([C@@]2(C(=O)C(=C3CC[C@@H]4[C@@]3([C@@]2(C[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=CC7)C)O6)O)C)CO)OC1=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients